Aplysia californica achbp in complex with 2-fluoro- (CARBAMOYLPYRIDINYL)DESCHLOROEPIBATIDINE analogue (3)

Structure

x-ray diffraction · 2 distinct chains · 9% helix, 53% strand (DSSP).

Ligands and binding sites

• JC8 · 6-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-3-carboxamide · ligand · 10 copies · chains A, B, C, D, E, F, G, H, I, J
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 10 copies · chains A, E, B, C, D, H, G, F, J, I
• PO4 · Phosphate ion · ion · 15 copies · chains A, B, C, D, E, F, G, H, I, J
• EDO · 1,2-ethanediol · additive · 42 copies · chains A, B, C, D, E, F, G, H, I, J

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.

Interfaces

15 interfaces between chains.

• C–D · 1430 Ų buried · 18 hydrogen bonds · protein-protein
• I–J · 1430 Ų buried · 16 hydrogen bonds · protein-protein
• F–G · 1427 Ų buried · 19 hydrogen bonds · protein-protein
• H–I · 1423 Ų buried · 17 hydrogen bonds · protein-protein
• A–B · 1419 Ų buried · 19 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 19 disulfide, 10 glycan (disulfide, N-glycosylation).

Compared structures

• 6QQO · Aplysia californica AChBP in complex with 2-Fluoro-(carbamoylpyridinyl)deschloroepibatidin… · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt Q8WSF8
• Elsewhere: RCSB PDB 6QQO · PDBe 6QQO · UniProt Q8WSF8